N-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-5-fluoro-6-(3-fluoro-4-pyridinyl)pyridine-2-carboxamide

C22H22F2N6O2 — CID 46178533

IUPACN-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-5-fluoro-6-(3-fluoro-4-pyridinyl)pyridine-2-carboxamide
SMILESC[C@H]1CN(c2ccncc2NC(=O)c2ccc(F)c(-c3ccncc3F)n2)C[C@@H](N)[C@@H]1O
InChIInChI=1S/C22H22F2N6O2/c1-12-10-30(11-16(25)21(12)31)19-5-7-27-9-18(19)29-22(32)17-3-2-14(23)20(28-17)13-4-6-26-8-15(13)24/h2-9,12,16,21,31H,10-11,25H2,1H3,(H,29,32)/t12-,16+,21+/m0/s1
InChIKeyDFIJYMKITRKPIH-CFTTWAEZSA-N
MW440.45 g/mol
LogP2.21
Rot. Bonds4

About N-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-5-fluoro-6-(3-fluoro-4-pyridinyl)pyridine-2-carboxamide

N-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-5-fluoro-6-(3-fluoro-4-pyridinyl)pyridine-2-carboxamide (PubChem CID 46178533) has the molecular formula C22H22F2N6O2 and a molecular weight of 440.45 g/mol. Its IUPAC name is N-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-5-fluoro-6-(3-fluoro-4-pyridinyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-5-fluoro-6-(3-fluoro-4-pyridinyl)pyridine-2-carboxamide
PubChem CID46178533
Molecular FormulaC22H22F2N6O2
Molecular Weight440.45 g/mol
Exact Mass440.18
IUPAC NameN-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-5-fluoro-6-(3-fluoro-4-pyridinyl)pyridine-2-carboxamide
SMILESC[C@H]1CN(c2ccncc2NC(=O)c2ccc(F)c(-c3ccncc3F)n2)C[C@@H](N)[C@@H]1O
InChIInChI=1S/C22H22F2N6O2/c1-12-10-30(11-16(25)21(12)31)19-5-7-27-9-18(19)29-22(32)17-3-2-14(23)20(28-17)13-4-6-26-8-15(13)24/h2-9,12,16,21,31H,10-11,25H2,1H3,(H,29,32)/t12-,16+,21+/m0/s1
InChIKeyDFIJYMKITRKPIH-CFTTWAEZSA-N
XLogP2.21
TPSA117.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.45
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-5-fluoro-6-(3-fluoro-4-pyridinyl)pyridine-2-carboxamide?
The IUPAC name of N-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-5-fluoro-6-(3-fluoro-4-pyridinyl)pyridine-2-carboxamide (CID 46178533) is N-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-5-fluoro-6-(3-fluoro-4-pyridinyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-5-fluoro-6-(3-fluoro-4-pyridinyl)pyridine-2-carboxamide?
The canonical SMILES for N-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-5-fluoro-6-(3-fluoro-4-pyridinyl)pyridine-2-carboxamide is C[C@H]1CN(c2ccncc2NC(=O)c2ccc(F)c(-c3ccncc3F)n2)C[C@@H](N)[C@@H]1O.
What is the InChIKey of N-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-5-fluoro-6-(3-fluoro-4-pyridinyl)pyridine-2-carboxamide?
The InChIKey is DFIJYMKITRKPIH-CFTTWAEZSA-N. The full InChI is InChI=1S/C22H22F2N6O2/c1-12-10-30(11-16(25)21(12)31)19-5-7-27-9-18(19)29-22(32)17-3-2-14(23)20(28-17)13-4-6-26-8-15(13)24/h2-9,12,16,21,31H,10-11,25H2,1H3,(H,29,32)/t12-,16+,21+/m0/s1.
What are the key properties of N-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-5-fluoro-6-(3-fluoro-4-pyridinyl)pyridine-2-carboxamide?
N-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-5-fluoro-6-(3-fluoro-4-pyridinyl)pyridine-2-carboxamide has a molecular weight of 440.45 g/mol, XLogP of 2.21, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-5-fluoro-6-(3-fluoro-4-pyridinyl)pyridine-2-carboxamide is sourced from PubChem (CID 46178533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).